[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-4-ethoxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate
PubChem CID: 56950633
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| Compound Synonyms | CHEMBL4869379 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-4-ethoxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C35H48O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJLOIVPDTPRBMS-WHAOCMSESA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -5.036 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.767 |
| Compound Name | [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-4-ethoxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 612.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.82230290909091 |
| Inchi | InChI=1S/C35H48O9/c1-9-18(3)32(38)44-26-15-25(42-20(5)36)33(6)17-41-29-30(33)34(26,7)24-14-27(40-10-2)43-23-13-22(21-11-12-39-16-21)19(4)28(23)35(24,8)31(29)37/h9,11-12,16,22-27,29-31,37H,10,13-15,17H2,1-8H3/b18-9+/t22-,23+,24-,25-,26+,27-,29-,30+,31-,33-,34+,35-/m1/s1 |
| Smiles | CCO[C@H]1C[C@@H]2[C@]3([C@H](C[C@H]([C@@]4([C@@H]3[C@H]([C@H]([C@]2(C5=C([C@@H](C[C@@H]5O1)C6=COC=C6)C)C)O)OC4)C)OC(=O)C)OC(=O)/C(=C/C)/C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients